| |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Home > Geometry > Comparisons > Bonds, angles OR Comparisons > Geometry > Bonds, angles | |
Experimental bond length is 2.170 Å
| Display Options |
|---|
| semi-empirical | AM1 | 2.036 |
|---|---|---|
| PM3 | 1.806 | |
| PM6 | 2.170 | |
| composite | G2 | 2.190 |
| G3 | 2.220 | |
| G3B3 | 2.198 | |
| G3MP2 | 2.220 | |
| G4 | 2.185 | |
| CBS-Q | 2.196 |
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 2.047 | 2.241 | 2.178 | 2.223 | 2.189 | 2.189 | 2.213 | 2.194 | 2.194 | 2.181 | 2.196 | 2.216 | 2.227 | 2.198 | 2.196 | 2.225 | 2.199 | 2.196 | 2.221 | 2.199 |
| density functional | LSDA | 2.041 | 2.202 | 2.137 | 2.183 | 2.149 | 2.149 | 2.173 | 2.154 | 2.154 | 2.137 | 2.187 | 2.154 | 2.179 | |||||||
| BLYP | 2.059 | 2.223 | 2.162 | 2.205 | 2.176 | 2.176 | 2.206 | 2.187 | 2.187 | 2.167 | 2.189 | 2.212 | 2.213 | 2.188 | 2.217 | 2.188 | 2.209 | 2.188 | |||
| B1B95 | 2.052 | 2.158 | 2.158 | 2.203 | 2.170 | 2.170 | dnf | 2.175 | dnf | 2.160 | 2.177 | 2.199 | 2.208 | 2.177 | 2.208 | 2.177 | 2.201 | 2.177 | |||
| B3LYP | 2.050 | 2.217 | 2.156 | 2.199 | 2.169 | 2.169 | 2.195 | 2.177 | 2.177 | 2.159 | 2.178 | 2.202 | 2.205 | 2.178 | 2.177 | 2.207 | 2.178 | 2.177 | 2.200 | 2.178 | |
| B3LYPultrafine | 2.217 | 2.169 | 2.169 | 2.195 | 2.177 | 2.159 | 2.178 | 2.202 | 2.205 | 2.178 | 2.207 | 2.180 | 2.200 | 2.178 | |||||||
| B3PW91 | 2.055 | 2.228 | 2.164 | 2.208 | 2.175 | 2.175 | 2.199 | 2.180 | 2.180 | 2.165 | 2.181 | 2.205 | 2.213 | 2.181 | 2.211 | 2.181 | 2.205 | 2.181 | |||
| mPW1PW91 | 2.052 | 2.225 | 2.161 | 2.206 | 2.173 | 2.173 | 2.197 | 2.175 | 2.175 | 2.162 | 2.177 | 2.200 | 2.210 | 2.177 | 2.209 | 2.177 | 2.202 | 2.177 | |||
| M06-2X | 2.041 | 2.223 | 2.162 | 2.204 | 2.174 | 2.174 | 2.198 | 2.177 | 2.177 | 2.166 | 2.179 | 2.201 | 2.212 | 2.181 | 2.210 | 2.180 | 2.203 | 2.180 | |||
| PBEPBE | 2.059 | 2.226 | 2.163 | 2.206 | 2.174 | 2.174 | 2.201 | 2.180 | 2.180 | 2.164 | 2.182 | 2.206 | 2.212 | 2.182 | 2.213 | 2.181 | 2.205 | 2.181 | |||
| PBEPBEultrafine | 2.226 | 2.174 | 2.174 | 2.201 | 2.180 | 2.164 | 2.182 | 2.206 | 2.212 | 2.182 | 2.213 | 2.181 | 2.205 | 2.181 | |||||||
| PBE1PBE | 2.050 | 2.159 | 2.159 | 2.203 | 2.169 | 2.169 | 2.193 | 2.173 | 2.173 | 2.159 | 2.174 | 2.198 | 2.207 | 2.175 | 2.205 | 2.175 | 2.198 | 2.175 | |||
| HSEh1PBE | 2.050 | 2.223 | 2.160 | 2.204 | 2.171 | 2.171 | 2.195 | 2.175 | 2.175 | 2.161 | 2.177 | 2.201 | 2.209 | 2.177 | 2.207 | 2.177 | 2.201 | 2.177 | |||
| TPSSh | 2.057 | 2.228 | 2.165 | 2.208 | 2.176 | 2.176 | 2.200 | 2.179 | 2.179 | 2.165 | 2.180 | 2.204 | 2.213 | 2.180 | 2.179 | 2.212 | 2.180 | 2.179 | 2.205 | 2.180 | |
| wB97X-D | 2.059 | 2.245 | 2.179 | 2.226 | 2.191 | 2.191 | 2.218 | 2.200 | 2.200 | 2.181 | 2.202 | 2.225 | 2.231 | 2.202 | 2.199 | 2.232 | 2.202 | 2.199 | 2.227 | 2.202 | |
| B97D3 | 2.077 | 2.241 | 2.179 | 2.220 | 2.193 | 2.193 | 2.222 | 2.204 | 2.204 | 2.186 | 2.207 | 2.229 | 2.229 | 2.206 | 2.205 | 2.233 | 2.206 | 2.205 | 2.227 | 2.206 | |
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 2.048 | 2.243 | 2.182 | 2.230 | 2.197 | 2.197 | 2.223 | 2.187 | 2.187 | 2.184 | 2.200 | 2.214 | 2.230 | 2.193 | 2.187 | 2.239 | 2.196 | 2.191 | 2.235 | 2.197 |
| MP2=FULL | 2.048 | 2.243 | 2.180 | 2.230 | 2.190 | 2.190 | 2.214 | 2.178 | 2.178 | 2.156 | 2.181 | 2.213 | 2.227 | 2.174 | 2.168 | 2.208 | 2.168 | 2.169 | 2.189 | 2.166 | |
| MP3 | 2.196 | 2.196 | 2.198 | 2.214 | 2.229 | 2.192 | 2.234 | 2.195 | |||||||||||||
| MP3=FULL | 2.243 | 2.179 | 2.231 | 2.190 | 2.189 | 2.211 | 2.177 | 2.177 | 2.154 | 2.181 | 2.213 | 2.227 | 2.174 | 2.205 | 2.167 | 2.182 | 2.166 | ||||
| MP4 | 2.053 | 2.245 | 2.196 | 2.186 | 2.184 | 2.200 | 2.216 | 2.232 | 2.193 | 2.242 | 2.198 | 2.237 | 2.198 | ||||||||
| MP4=FULL | 2.245 | 2.189 | 2.178 | 2.183 | 2.229 | 2.175 | 2.207 | 2.169 | 2.184 | 2.167 | |||||||||||
| B2PLYP | 2.047 | 2.223 | 2.161 | 2.207 | 2.176 | 2.176 | 2.202 | 2.177 | 2.177 | 2.165 | 2.183 | 2.202 | 2.211 | 2.181 | 2.215 | 2.182 | 2.209 | 2.182 | |||
| B2PLYP=FULL | 2.048 | 2.223 | 2.161 | 2.207 | 2.173 | 2.173 | 2.199 | 2.174 | 2.174 | 2.156 | 2.177 | 2.202 | 2.210 | 2.175 | 2.205 | 2.173 | 2.194 | 2.173 | |||
| B2PLYP=FULLultrafine | 2.048 | 2.223 | 2.161 | 2.207 | 2.173 | 2.173 | 2.199 | 2.174 | 2.174 | 2.156 | 2.177 | 2.202 | 2.210 | 2.175 | 2.205 | 2.173 | 2.194 | 2.173 | |||
| Configuration interaction | CID | 2.244 | 2.181 | 2.232 | 2.195 | 2.186 | 2.186 | 2.180 | 2.195 | 2.229 | 2.191 | 2.231 | 2.193 | ||||||||
| CISD | 2.245 | 2.181 | 2.233 | 2.195 | 2.186 | 2.186 | 2.181 | 2.195 | 2.229 | 2.191 | 2.232 | 2.193 | |||||||||
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 2.051 | 2.246 | 2.182 | 2.234 | 2.197 | 2.197 | 2.222 | 2.187 | 2.187 | 2.183 | 2.198 | 2.215 | 2.231 | 2.193 | 2.240 | 2.195 | 2.235 | 2.195 | ||
| QCISD(T) | 2.246 | 2.183 | 2.234 | 2.197 | 2.223 | 2.187 | 2.187 | 2.184 | 2.200 | 2.216 | 2.232 | 2.193 | 2.242 | 2.197 | 2.237 | 2.198 | |||||
| QCISD(T)=FULL | 2.189 | 2.214 | 2.183 | 2.229 | 2.175 | 2.169 | 2.207 | 2.169 | 2.169 | 2.184 | 2.167 | ||||||||||
| Coupled Cluster | CCD | 2.045 | 2.244 | 2.182 | 2.232 | 2.196 | 2.196 | 2.221 | 2.186 | 2.186 | 2.182 | 2.198 | 2.215 | 2.230 | 2.192 | 2.239 | 2.194 | 2.234 | 2.195 | ||
| CCSD | dnf | dnf | dnf | dnf | 2.196 | dnf | dnf | dnf | dnf | 2.198 | 2.215 | 2.230 | 2.193 | 2.185 | 2.239 | 2.195 | 2.189 | 2.235 | 2.195 | ||
| CCSD=FULL | 2.189 | 2.154 | 2.181 | 2.214 | 2.228 | 2.174 | 2.167 | 2.205 | 2.167 | 2.167 | 2.182 | 2.165 | |||||||||
| CCSD(T) | dnf | 2.182 | 2.234 | 2.196 | 2.197 | 2.196 | 2.187 | 2.187 | 2.184 | 2.200 | 2.216 | 2.232 | 2.194 | 2.187 | 2.242 | 2.196 | 2.190 | 2.237 | 2.198 | ||
| CCSD(T)=FULL | 2.189 | 2.183 | 2.215 | 2.229 | 2.175 | 2.169 | 2.207 | 2.169 | 2.169 | 2.184 | 2.167 | ||||||||||
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 2.278 | 2.229 | 2.288 | 2.273 | 2.192 | 2.196 | |||
| density functional | LSDA | 2.153 | ||||||||
| BLYP | 2.187 | 2.187 | ||||||||
| B1B95 | 2.175 | 2.176 | ||||||||
| B3LYP | 2.278 | 2.235 | 2.269 | 2.257 | 2.176 | 2.178 | ||||
| B3LYPultrafine | 2.176 | 2.178 | ||||||||
| B3PW91 | 2.179 | 2.181 | ||||||||
| mPW1PW91 | 2.175 | 2.177 | ||||||||
| M06-2X | 2.180 | 2.181 | ||||||||
| PBEPBE | 2.181 | 2.181 | ||||||||
| PBEPBEultrafine | 2.181 | 2.181 | ||||||||
| PBE1PBE | 2.173 | 2.174 | ||||||||
| HSEh1PBE | 2.175 | 2.177 | ||||||||
| TPSSh | 2.179 | 2.180 | ||||||||
| wB97X-D | 2.277 | 2.234 | 2.299 | 2.285 | 2.200 | 2.201 | ||||
| B97D3 | 2.205 | 2.206 | ||||||||
| Moller Plesset perturbation | MP2 | 2.295 | 2.240 | 2.284 | 2.277 | 2.188 | 2.196 | |||
| MP2=FULL | 2.172 | 2.187 | ||||||||
| MP3 | 2.187 | 2.195 | ||||||||
| MP3=FULL | 2.172 | 2.187 | ||||||||
| MP4 | 2.188 | 2.197 | ||||||||
| MP4=FULL | 2.173 | 2.188 | ||||||||
| B2PLYP | 2.177 | 2.181 | ||||||||
| B2PLYP=FULL | 2.172 | 2.178 | ||||||||
| B2PLYP=FULLultrafine | 2.172 | 2.178 | ||||||||
| Configuration interaction | CID | 2.185 | 2.193 | |||||||
| CISD | 2.186 | 2.193 | ||||||||
| Quadratic configuration interaction | QCISD | 2.187 | 2.195 | |||||||
| QCISD(T) | 2.189 | 2.197 | ||||||||
| QCISD(T)=FULL | 2.173 | 2.189 | ||||||||
| Coupled Cluster | CCD | 2.187 | 2.195 | |||||||
| CCSD | 2.187 | 2.195 | ||||||||
| CCSD=FULL | 2.172 | 2.187 | ||||||||
| CCSD(T) | 2.188 | 2.197 | ||||||||
| CCSD(T)=FULL | 2.173 | 2.189 |